CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108757_t0 (9378)

Formula C₁₅H₁₂FN₃OS

MW 301.34

InChIKey NGBQSNGTCAJHFD-NPVYFSBINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.89

logP 3.7053

PSA 87.1

MR 80.9567

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 4.82323

PM7_Total_Energy_ev -3499.69902

PM7_Electronic_Energy_ev -23077.90099

PM7_Dipole_Debye 4.22547

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.67

PM7_LUMO_Energy_ev -0.919

PM7_COSMO_Area_square_ang 304.19

PM7_COSMO_Volue_cubic_ang 336.5

PM7_Electron_Affinity_ev 0.919

PM7_Ionization_Energy_ev 8.67

PM7_Energy_Gap_ev 7.751

PM7_Global_Hardness_ev 3.8755

PM7_Global_Softness_ev 0.2580312217778351

PM7_Chemical_Potential_ev -4.7945

PM7_Electronigativity_ev 4.7945

PM7_Back_Donation_Energy_ev -0.968875

PM7_Electrophilicity_ev 2.965711553347955

OPENEYE_Name 4-[4-(4-fluorophenyl)-2-methylsulfanyl-1~{H}-imidazol-5-yl]pyridin-2-ol

SMILES c1cc(ccc1c2c([nH]c(n2)SC)c3ccnc(c3)O)F

Canonical_SMILES CSc1nc(c([nH]1)c1ccnc(c1)O)c1ccc(cc1)F

InChI 1/C15H12FN3OS/c1-21-15-18-13(9-2-4-11(16)5-3-9)14(19-15)10-6-7-17-12(20)8-10/h2-8H,1H3,(H,17,20)(H,18,19)/f/h19-20H

InChI_3D 1S/C15H12FN3OS/c1-21-15-18-13(9-2-4-11(16)5-3-9)14(19-15)10-6-7-17-12(20)8-10/h2-8H,1H3,(H,17,20)(H,18,19)

AuxInfo 1/1/N:15,1,2,3,4,5,7,6,8,9,10,13,11,12,14,20,16,17,18,19,21/E:(2,3)(4,5)/F:m/E:m/rA:33nCCCCCCCCCCCCCCCNNNOFSHHHHHHHHHHHH/rB:;d1;s2;;;d5;s1d2;s5d6;s3d4;s8;s9d11;s6;;;s7d13;s11d14;s12s14;s13;s10;s14s15;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s18;s19;/rC:3.2166,-1.7117,0;2.6776,-.0626,0;4.1721,-1.3995,0;3.6331,.2497,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;2.4742,-1.0417,0;;4.3852,-.4172,0;.8108,-1.5853,0;0,-1,0;.8675,1.5027,0;-.4999,-2.5405,0;-.678,-4.2634,0;0,2.0104,0;.5017,-2.5378,0;-.811,-1.5855,0;1.735,2.0001,0;5.3357,-.1065,0;-1.0863,-3.3505,0;3.1128,-2.2008,0;2.305,.2708,0;4.5432,-1.7345,0;3.7348,.7392,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-.2216,-4.0592,0;-1.1344,-4.4675,0;-.4738,-4.7198,0;-1.2864,-1.4304,0;1.7365,2.5001,0;

Duplicates CHEMBL108757_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108757_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108757_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108757_t0.sdf

Formula	C₁₅H₁₂FN₃OS
MW	301.34
InChIKey	NGBQSNGTCAJHFD-NPVYFSBINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.89
logP	3.7053
PSA	87.1
MR	80.9567
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	4.82323
PM7_Total_Energy_ev	-3499.69902
PM7_Electronic_Energy_ev	-23077.90099
PM7_Dipole_Debye	4.22547
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.67
PM7_LUMO_Energy_ev	-0.919
PM7_COSMO_Area_square_ang	304.19
PM7_COSMO_Volue_cubic_ang	336.5
PM7_Electron_Affinity_ev	0.919
PM7_Ionization_Energy_ev	8.67
PM7_Energy_Gap_ev	7.751
PM7_Global_Hardness_ev	3.8755
PM7_Global_Softness_ev	0.2580312217778351
PM7_Chemical_Potential_ev	-4.7945
PM7_Electronigativity_ev	4.7945
PM7_Back_Donation_Energy_ev	-0.968875
PM7_Electrophilicity_ev	2.965711553347955
OPENEYE_Name	4-[4-(4-fluorophenyl)-2-methylsulfanyl-1~{H}-imidazol-5-yl]pyridin-2-ol
SMILES	c1cc(ccc1c2c([nH]c(n2)SC)c3ccnc(c3)O)F
Canonical_SMILES	CSc1nc(c([nH]1)c1ccnc(c1)O)c1ccc(cc1)F
InChI	1/C15H12FN3OS/c1-21-15-18-13(9-2-4-11(16)5-3-9)14(19-15)10-6-7-17-12(20)8-10/h2-8H,1H3,(H,17,20)(H,18,19)/f/h19-20H
InChI_3D	1S/C15H12FN3OS/c1-21-15-18-13(9-2-4-11(16)5-3-9)14(19-15)10-6-7-17-12(20)8-10/h2-8H,1H3,(H,17,20)(H,18,19)
AuxInfo	1/1/N:15,1,2,3,4,5,7,6,8,9,10,13,11,12,14,20,16,17,18,19,21/E:(2,3)(4,5)/F:m/E:m/rA:33nCCCCCCCCCCCCCCCNNNOFSHHHHHHHHHHHH/rB:;d1;s2;;;d5;s1d2;s5d6;s3d4;s8;s9d11;s6;;;s7d13;s11d14;s12s14;s13;s10;s14s15;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s18;s19;/rC:3.2166,-1.7117,0;2.6776,-.0626,0;4.1721,-1.3995,0;3.6331,.2497,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;2.4742,-1.0417,0;;4.3852,-.4172,0;.8108,-1.5853,0;0,-1,0;.8675,1.5027,0;-.4999,-2.5405,0;-.678,-4.2634,0;0,2.0104,0;.5017,-2.5378,0;-.811,-1.5855,0;1.735,2.0001,0;5.3357,-.1065,0;-1.0863,-3.3505,0;3.1128,-2.2008,0;2.305,.2708,0;4.5432,-1.7345,0;3.7348,.7392,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-.2216,-4.0592,0;-1.1344,-4.4675,0;-.4738,-4.7198,0;-1.2864,-1.4304,0;1.7365,2.5001,0;
Duplicates	CHEMBL108757_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108757_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108757_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108757_t0.sdf